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| CAS No.: | 455-68-5 |
|---|---|
| Name: | METHYL 3-FLUOROBENZOATE |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C8H7FO2 |
| Molecular Weight: | 154.141 |
| Synonyms: | Benzoicacid, m-fluoro-, methyl ester (7CI,8CI);3-Fluorobenzoic acid methyl ester;Methyl 3-fluorobenzoate;Methyl m-fluorobenzoate; |
| Density: | 1.171 g/cm3 |
| Melting Point: | -10 °C |
| Boiling Point: | 197.6 °C at 760 mmHg |
| Flash Point: | 71.6 °C |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | T:; ">  T:; |
| PSA: | 26.30000 |
| LogP: | 1.61230 |
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Specification
This chemical is called Benzoic acid, 3-fluoro-, methyl ester, and its systematic name is Methyl 3-fluorobenzoate. With the CAS registry number of 455-68-5, its product categories are Aromatics Compounds; Aromatics. Additionally, it is colourless liquid.
Other characteristics of the Benzoic acid, 3-fluoro- can be summarised as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 42.75; (6)ACD/BCF (pH 7.4): 42.75; (7)ACD/KOC (pH 5.5): 511.77; (8)ACD/KOC (pH 7.4): 511.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 38.01 cm3; (15)Molar Volume: 131.5 cm3; (16)Polarizability: 15.07×10-24cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.171 g/cm3; (19)Flash Point: 71.6 °C; (20)Enthalpy of Vaporization: 43.38 kJ/mol; (21)Boiling Point: 197.6 °C at 760 mmHg; (22)Vapour Pressure: 0.376 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 3-fluoro- could be obtained by the reactants of methanol, 1-bromo-3-fluoro-benzene, carbon monoxide. This reaction needs the reagents of t-AmOH, NaH, and the solvent of tetrahydrofuran. The yield is 85 %. In addition, this reaction should be taken for 7 hours at the temperature of 40 °C. The other condition is irradiation.
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Uses of this chemical: The Benzoic acid, 3-fluoro- could react with acetoacetic acid ethyl ester, and obtain the 5-(3-fluoro-phenyl)-3,5-dioxo-pentanoic acid ethyl ester. This reaction needs the reagents of LDA, TMEDA, and the solvent of tetrahydrofuran, hexane. The yield is 46 %. In addition, this reaction should be taken at the temperature of -78 - 20 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1cc(F)ccc1
2.InChI: InChI=1/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
3.InChIKey: YXZNVLYXBIIIOB-UHFFFAOYAX